data_2202298
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m812
_journal_page_last  m813
_publ_section_title
;
Dipotassium di-\m-hydroxo-bis[(nitrilotriacetato-\k^4^N,O,O',O'')chromium(III)]
hexahydrate
;
loop_
_publ_author_name
  'Choi, Jong-Ha'
  'Suzuki, Takayoshi'
  'Kaizaki, Sumio'
_chemical_formula_moiety  '2K +, C12 H14 Cr2 N2 O14 2-, 6H2 O'
_chemical_formula_sum  'C12 H26 Cr2 K2 N2 O20'
_chemical_formula_iupac  'K2 [Cr2 (C6 H6 N O6)2 (O H)2], 6H2 O'
_chemical_formula_weight  700.55
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z'
  '-x, -y, -z'
  '-x, y, -z'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  7.311(2)
_cell_length_b  13.321(2)
_cell_length_c  12.862(2)
_cell_angle_alpha  90.00
_cell_angle_beta  94.45(2)
_cell_angle_gamma  90.00
_cell_volume  1248.8(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.863
_diffrn_ambient_temperature  296(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cr 0.14512(10) 0.0000 0.58737(5) 0.0176(2) Uani d S 1 . . Cr
  K 0.0000 0.32166(9) 0.5000 0.0340(3) Uani d S 1 . . K
  O1 0.4150(4) 0.0000 0.6034(3) 0.0220(7) Uani d S 1 . . O
  O2 0.6559(5) 0.0000 0.7198(3) 0.0335(9) Uani d S 1 . . O
  O3 0.1490(4) 0.1477(2) 0.60712(19) 0.0270(5) Uani d . 1 . . O
  O4 0.0745(5) 0.2649(2) 0.7190(3) 0.0468(8) Uani d . 1 . . O
  O7 0.1218(5) 0.0000 0.4363(3) 0.0309(9) Uani d S 1 . . O
  O8 0.3125(9) 0.5000 0.9839(4) 0.0605(15) Uani d S 1 . . O
  O9 0.1534(9) 0.3207(4) 0.9305(4) 0.0926(19) Uani d . 1 . . O
  N1 0.1642(5) 0.0000 0.7475(3) 0.0189(7) Uani d S 1 . . N
  C1 0.3636(7) 0.0000 0.7860(4) 0.0325(12) Uani d S 1 . . C
  C2 0.4909(7) 0.0000 0.6985(4) 0.0220(9) Uani d S 1 . . C
  C3 0.0719(5) 0.0945(3) 0.7772(3) 0.0243(7) Uani d . 1 . . C
  C4 0.1018(5) 0.1772(3) 0.6966(3) 0.0271(7) Uani d . 1 . . C
  H1 0.3888 -0.0588 0.8292 0.032 Uiso calc R 1 . . H
  H3A 0.1218 0.1160 0.8457 0.024 Uiso calc R 1 . . H
  H3B -0.0584 0.0825 0.7804 0.024 Uiso calc R 1 . . H
  H7 0.2097 0.0000 0.3899 0.031 Uiso calc SR 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cr 0.0133(3) 0.0250(4) 0.0145(3) 0.000 0.0004(2) 0.000
  K 0.0441(7) 0.0242(6) 0.0347(6) 0.000 0.0101(5) 0.000
  O1 0.0122(14) 0.0345(19) 0.0192(15) 0.000 0.0009(12) 0.000
  O2 0.0121(16) 0.057(3) 0.032(2) 0.000 0.0010(14) 0.000
  O3 0.0333(14) 0.0255(12) 0.0220(11) 0.0008(11) 0.0020(10) 0.0017(10)
  O4 0.070(2) 0.0262(14) 0.0443(18) 0.0056(15) 0.0035(17) -0.0016(13)
  O7 0.0150(16) 0.062(3) 0.0161(15) 0.000 0.0030(12) 0.000
  O8 0.067(4) 0.069(4) 0.044(3) 0.000 -0.004(3) 0.000
  O9 0.142(5) 0.064(3) 0.067(3) 0.002(3) -0.022(3) -0.013(2)
  N1 0.0160(17) 0.0262(19) 0.0147(16) 0.000 0.0020(13) 0.000
  C1 0.016(2) 0.064(4) 0.018(2) 0.000 0.0003(16) 0.000
  C2 0.018(2) 0.031(2) 0.018(2) 0.000 0.0015(16) 0.000
  C3 0.0246(16) 0.0269(16) 0.0220(15) 0.0009(13) 0.0059(12) -0.0060(12)
  C4 0.0285(18) 0.0263(17) 0.0261(16) -0.0005(14) -0.0008(13) -0.0006(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cr O7 . 1.937(4) yes
  Cr O7 5_556 1.951(4) yes
  Cr O1 . 1.968(3) yes
  Cr O3 . 1.983(3) yes
  Cr N1 . 2.054(4) yes
  O1 C2 . 1.304(6) no
  O2 C2 . 1.216(6) no
  O3 C4 . 1.289(5) no
  O4 C4 . 1.223(5) no
  O7 H7 . 0.9100 no
  N1 C3 . 1.492(4) no
  N1 C1 . 1.502(6) no
  C1 C2 . 1.514(7) no
  C1 H1 . 0.9700 no
  C3 C4 . 1.541(5) no
  C3 H3A . 0.9700 no
  C3 H3B . 0.9700 no
  K O1 7_556 2.815(2) yes
  K O3 . 2.868(3) yes
  K O4 . 2.926(3) yes
  K O3 4_455 3.033(3) yes